The crystallization behavior of polymers confined in nanocylinders has been investigated by dynamic Monte Carlo simulation. For confined polymer systems with different molecular weights, the evolution of crystallinity with Monte Carlo time shows first-order kinetics, which means that homogeneous nucleation controls the whole crystallization process. At this time, the nucleation mechanism changes from intermolecular nucleation to intramolecular nucleation with the increase of molecular weights. For confined polymer systems with different interface interactions, the nucleation mode changes from homogeneous nucleation to heterogeneous nucleation when the interface interaction changes from 0 to −1.5. For confined polymer systems with different lateral sizes, the nucleation mode changes from homogeneous nucleation to heterogeneous nucleation with the decrease of lateral sizes. During crystallization, crystal orientation and morphology are also closely related to molecular weights, interface interactions and lateral sizes. These simulation results may provide theoretical guidance for the design and preparation of high-performance confined polymer materials.

通过动态蒙特卡洛模拟研究了封闭在纳米圆筒中的聚合物的结晶行为。对于具有不同分子量的受限聚合物系统，随着蒙特卡洛时间的结晶度演变显示出一级动力学，这意味着均相成核控制了整个结晶过程。此时，随着分子量的增加，成核机理从分子间成核转变为分子内成核。对于具有不同界面相互作用的受限聚合物系统，当界面相互作用从0变为-1.5时，成核模式从均相成核变为异质成核。对于侧向尺寸不同的受限聚合物体系，随着横向尺寸的减小，成核模式从均质成核转变为异质成核。在结晶过程中，晶体的取向和形态也与分子量，界面相互作用和横向尺寸密切相关。这些模拟结果可为高性能受限聚合物材料的设计和制备提供理论指导。